1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C16H25F3IN3O2 — CID 111984948

IUPAC1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCC(F)(F)F)NC(C)c1cc(OC)ccc1OC.I
InChIInChI=1S/C16H24F3N3O2.HI/c1-5-20-15(21-9-8-16(17,18)19)22-11(2)13-10-12(23-3)6-7-14(13)24-4;/h6-7,10-11H,5,8-9H2,1-4H3,(H2,20,21,22);1H
InChIKeyNUSKUIWDHUOFCB-UHFFFAOYSA-N
MW475.29 g/mol
LogP3.89
Rot. Bonds7

About 1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide

1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 111984948) has the molecular formula C16H25F3IN3O2 and a molecular weight of 475.29 g/mol. Its IUPAC name is 1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID111984948
Molecular FormulaC16H25F3IN3O2
Molecular Weight475.29 g/mol
Exact Mass475.09
IUPAC Name1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCC(F)(F)F)NC(C)c1cc(OC)ccc1OC.I
InChIInChI=1S/C16H24F3N3O2.HI/c1-5-20-15(21-9-8-16(17,18)19)22-11(2)13-10-12(23-3)6-7-14(13)24-4;/h6-7,10-11H,5,8-9H2,1-4H3,(H2,20,21,22);1H
InChIKeyNUSKUIWDHUOFCB-UHFFFAOYSA-N
XLogP3.89
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.29
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[1-(2,5-dimethoxyphenyl)ethyl]-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine
CID 111378326
1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(4-methylphenyl)ethyl]guanidine;hydroiodide
CID 111378401
2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[1-(2-methoxy-5-methylphenyl)ethyl]guanidine
CID 111386362
1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide
CID 111378337
1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111378341
1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine
CID 111378342
2-[[[1-(2,5-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide
CID 111378364
2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111324112
1-[1-(4-chlorophenyl)ethyl]-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide
CID 111319799
1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-[1-(2-methoxy-5-methylphenyl)ethyl]guanidine
CID 111386403
1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[(4-nitrophenyl)methyl]guanidine
CID 111378398
2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111331043

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 111984948) is 1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide is CCN/C(=N\CCC(F)(F)F)NC(C)c1cc(OC)ccc1OC.I.
What is the InChIKey of 1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is NUSKUIWDHUOFCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F3N3O2.HI/c1-5-20-15(21-9-8-16(17,18)19)22-11(2)13-10-12(23-3)6-7-14(13)24-4;/h6-7,10-11H,5,8-9H2,1-4H3,(H2,20,21,22);1H.
What are the key properties of 1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 475.29 g/mol, XLogP of 3.89, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 111984948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).